smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C=Cc1ccccc1[N+](=O)[O-])[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000046708868 205138088 /nfs/dbraw/zinc/13/80/88/205138088.db2.gz NWNPOFDIPYRBFZ-BJMVGYQFSA-N -1 0 366.782 3.607 10 30 FHEERM COc1ccccc1/C=C1/S/C(=N/c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000101441199 206228336 /nfs/dbraw/zinc/22/83/36/206228336.db2.gz JUQZSVKJWFINEH-KERPIWHLSA-N -1 0 368.414 3.627 10 30 FHEERM CCOc1ccc(C(CCC(=O)[O-])=NNc2cccc([N+](=O)[O-])c2)cc1 ZINC000005560453 204215905 /nfs/dbraw/zinc/21/59/05/204215905.db2.gz LDKVGGVZMLYSFB-LVZFUZTISA-N -1 0 357.366 3.675 10 30 FHEERM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc(F)cc2Br)c1 ZINC000036011459 205000501 /nfs/dbraw/zinc/00/05/01/205000501.db2.gz MKEMFMJCEQVXOI-FRKPEAEDSA-N -1 0 354.135 3.648 10 30 FHEERM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)cc1 ZINC000004501444 263333618 /nfs/dbraw/zinc/33/36/18/263333618.db2.gz AXGVLLOADTUYPW-ATVHPVEESA-N -1 0 359.337 3.989 10 30 FHEERM CCCCCCCCCCNS(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1 ZINC000226856985 520019866 /nfs/dbraw/zinc/01/98/66/520019866.db2.gz VSTVAZWVEAWZRS-UHFFFAOYSA-N -1 0 371.499 3.812 10 30 FHEERM COc1ccc(-c2c(C)sc(NC(=O)/C=C(/C)C(=O)[O-])c2C#N)cc1 ZINC000002789298 204058693 /nfs/dbraw/zinc/05/86/93/204058693.db2.gz WLNWELBBMWZXHF-NTMALXAHSA-N -1 0 356.403 3.573 10 30 FHEERM Cc1ccccc1/C=C1\S/C(=N\c2ccccc2C(=O)[O-])N(C)C1=O ZINC000016934057 204643804 /nfs/dbraw/zinc/64/38/04/204643804.db2.gz GMAUJJWEOGQKKA-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM COc1cccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)c1 ZINC000016934082 204644552 /nfs/dbraw/zinc/64/45/52/204644552.db2.gz JPGZNMLIIXLSLF-CMLHKUKGSA-N -1 0 368.414 3.627 10 30 FHEERM C/C=C/CC1=C(C)[C@H]([C@@]2(C(=O)[O-])[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O ZINC000263583878 518517510 /nfs/dbraw/zinc/51/75/10/518517510.db2.gz DBTFPZSQXAWDQM-QLDURUJFSA-N -1 0 360.450 3.704 10 30 FHEERM C/C=C/CC1=C(C)[C@H]([C@]2(C(=O)[O-])[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O ZINC000263583879 518518645 /nfs/dbraw/zinc/51/86/45/518518645.db2.gz DBTFPZSQXAWDQM-QPNUDGFWSA-N -1 0 360.450 3.704 10 30 FHEERM C=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016928678 204644517 /nfs/dbraw/zinc/64/45/17/204644517.db2.gz SHWUFTSPUFABQQ-LCUCDLPVSA-N -1 0 365.414 3.570 10 30 FHEERM COc1cccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c1 ZINC000016189430 204632224 /nfs/dbraw/zinc/63/22/24/204632224.db2.gz LSRUQVGRJLFMPW-ZDWRFWLISA-N -1 0 368.414 3.627 10 30 FHEERM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1Br ZINC000005541961 204214383 /nfs/dbraw/zinc/21/43/83/204214383.db2.gz DTMANVWVPMWZFG-SILNSSARSA-N -1 0 371.238 3.948 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016929231 204644676 /nfs/dbraw/zinc/64/46/76/204644676.db2.gz IIIMIDIEUZNSFA-GZNJHTOZSA-N -1 0 353.403 3.503 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016929239 204644736 /nfs/dbraw/zinc/64/47/36/204644736.db2.gz BWQCGJSUMKOFHQ-WWZTWJSKSA-N -1 0 354.387 3.768 10 30 FHEERM CCN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000008227383 204322718 /nfs/dbraw/zinc/32/27/18/204322718.db2.gz NCAVSGWTLDRQGK-CMLHKUKGSA-N -1 0 368.414 3.714 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100938379 205952458 /nfs/dbraw/zinc/95/24/58/205952458.db2.gz MQMPIRJXQYLFHC-ZDWRFWLISA-N -1 0 368.414 3.714 10 30 FHEERM CCOc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)cc2)c1O ZINC000001239416 521316770 /nfs/dbraw/zinc/31/67/70/521316770.db2.gz XXJZQKJFWSZHDZ-ODLFYWEKSA-N -1 0 370.434 3.603 10 30 FHEERM CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)[O-])C[C@H]12 ZINC000005820090 560203327 /nfs/dbraw/zinc/20/33/27/560203327.db2.gz YCLHGWBUIYKBPM-ABXKVQRYSA-N -1 0 350.455 3.617 10 30 in-vitro FHEERM Cc1cccc(/C=C2\S/C(=N\c3ccc(O)cc3C(=O)[O-])N(C)C2=O)c1 ZINC000016930705 204644060 /nfs/dbraw/zinc/64/40/60/204644060.db2.gz OJOZECAADMQAMG-HFCQHAABSA-N -1 0 368.414 3.633 10 30 FHEERM N#Cc1ccccc1NC(=O)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000040176996 205062226 /nfs/dbraw/zinc/06/22/26/205062226.db2.gz CGXQXFOHDCJAHW-UHFFFAOYSA-N -1 0 357.291 3.671 10 30 FHEERM O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2)cc1)N1CCCCCC1 ZINC000100037097 209207277 /nfs/dbraw/zinc/20/72/77/209207277.db2.gz CLFYCWZGQZSKKJ-HMMYKYKNSA-N -1 0 358.463 3.708 10 30 FHEERM Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000096336083 209152391 /nfs/dbraw/zinc/15/23/91/209152391.db2.gz DVFLMSHGSFWQHL-HNNXBMFYSA-N -1 0 366.398 3.827 10 30 FHEERM CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H]2C/C(=C\CCCC(=O)[O-])C[C@@H]2C[C@@H]1O ZINC000039351828 206659641 /nfs/dbraw/zinc/65/96/41/206659641.db2.gz HIFJCPQKFCZDDL-WXFLTEEPSA-N -1 0 360.494 3.541 10 30 FHEERM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-] ZINC000006067916 207127712 /nfs/dbraw/zinc/12/77/12/207127712.db2.gz WAQBISPOEAOCOG-DYKIIFRCSA-N -1 0 368.495 3.706 10 30 endogenous,world FHEERM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 ZINC000033316199 263395599 /nfs/dbraw/zinc/39/55/99/263395599.db2.gz BTUYAWYIPNWCNA-NDENLUEZSA-N -1 0 368.462 3.973 10 30 FHEERM C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc(C2CCCCC2)cc1 ZINC000004601602 207031901 /nfs/dbraw/zinc/03/19/01/207031901.db2.gz KYQDZXGCFSPFJL-SVZNOHIVSA-N -1 0 373.478 3.521 10 30 FHEERM O=C([O-])c1ccc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CCCC3=O)cc1 ZINC000003884617 132385790 /nfs/dbraw/zinc/38/57/90/132385790.db2.gz YKOQJZBGSAHKQO-KRWDZBQOSA-N -1 0 361.397 3.912 10 30 FHEERM CC[C@@H](C)C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O ZINC000028536729 521899807 /nfs/dbraw/zinc/89/98/07/521899807.db2.gz YELFBSBOFKWHSL-UCFWAISOSA-N -1 0 369.417 3.895 10 30 FHEERM CC1(C)CC(=O)C(=N[N-]c2ccc(-c3ccccc3)cc2[N+](=O)[O-])C(=O)C1 ZINC000003897653 570570995 /nfs/dbraw/zinc/57/09/95/570570995.db2.gz KSRRLSXJOQMPAA-UHFFFAOYSA-N -1 0 365.389 3.988 10 30 FHEERM CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2C/C(=C/CCCC(=O)[O-])C[C@@H]2C[C@@H]1O ZINC000669679047 571212398 /nfs/dbraw/zinc/21/23/98/571212398.db2.gz HIFJCPQKFCZDDL-RIELNTRZSA-N -1 0 360.494 3.541 10 30 FHEERM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000102494868 209236464 /nfs/dbraw/zinc/23/64/64/209236464.db2.gz KYJFDVAARWOXGC-CHHVJCJISA-N -1 0 365.212 3.551 10 30 FHEERM Cc1ccc(C(=O)[O-])cc1/N=C/c1cc(Br)c(N(C)C)o1 ZINC000039127240 208207549 /nfs/dbraw/zinc/20/75/49/208207549.db2.gz HJSPICIBHKVYKB-CAOOACKPSA-N -1 0 351.200 3.865 10 30 FHEERM CCCCCCCCc1ccc2[nH]c([C@@H]([NH3+])COP(=O)([O-])[O-])nc2c1 ZINC000038149376 208200145 /nfs/dbraw/zinc/20/01/45/208200145.db2.gz FZEKCWYSFVMPDZ-AWEZNQCLSA-N -1 0 369.402 3.575 10 30 FHEERM CC(C)(C(=O)[O-])[C@@H](NC(=O)OCc1ccccc1)c1ccc(C#N)cc1 ZINC000536958889 571113548 /nfs/dbraw/zinc/11/35/48/571113548.db2.gz LLMQWBPDLXVVCP-KRWDZBQOSA-N -1 0 352.390 3.637 10 30 FHEERM CCCCCOc1ccc(S(=O)([O-])=NC(=O)NCCCC)c(C)c1 ZINC000033857571 208100951 /nfs/dbraw/zinc/10/09/51/208100951.db2.gz SEPFYTSHYBRPNY-UHFFFAOYSA-N -1 0 356.488 3.556 10 30 FHEERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3C#N)n2)cc1 ZINC000073700994 208190193 /nfs/dbraw/zinc/19/01/93/208190193.db2.gz NQLLANSGKRSIFA-UHFFFAOYSA-N -1 0 360.373 3.531 10 30 FHEERM CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)[O-] ZINC000003819473 581098212 /nfs/dbraw/zinc/09/82/12/581098212.db2.gz LTZUJPUCWXJTSU-VPVJOJIASA-N -1 0 350.414 3.706 10 30 FHEERM CC(C)=CCC(=O)[C@@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@H]1CC=C(C)C ZINC000005114391 207081261 /nfs/dbraw/zinc/08/12/61/207081261.db2.gz QARXXMMQVDCYGZ-QVKFZJNVSA-N -1 0 362.466 3.625 10 30 endogenous,in-man FHEERM N#Cc1ccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)cc1 ZINC000041055874 208280210 /nfs/dbraw/zinc/28/02/10/208280210.db2.gz KXHFGNNRUXQWOT-UHFFFAOYSA-N -1 0 357.291 3.671 10 30 FHEERM Cc1sc([N-]S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1C ZINC000027928903 209784548 /nfs/dbraw/zinc/78/45/48/209784548.db2.gz MLMYZJYNMNLWHC-UHFFFAOYSA-N -1 0 371.281 3.800 10 30 FHEERM C/C=C/CC1=C(C)[C@H]([C@@]2(C(=O)[O-])[C@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O ZINC000096331936 209151596 /nfs/dbraw/zinc/15/15/96/209151596.db2.gz DBTFPZSQXAWDQM-BUSQEBSOSA-N -1 0 360.450 3.704 10 30 FHEERM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3)cc2)s1 ZINC000001275383 206872047 /nfs/dbraw/zinc/87/20/47/206872047.db2.gz XTZVMFWTNDZQCY-LDADJPATSA-N -1 0 372.475 3.652 10 30 FHEERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(C#N)c3)n2)c1 ZINC000073701107 524108265 /nfs/dbraw/zinc/10/82/65/524108265.db2.gz GZESBVWRCXQWCM-UHFFFAOYSA-N -1 0 360.373 3.531 10 30 FHEERM CC(C)(C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)c1ccc(C#N)cc1 ZINC000536958894 571113413 /nfs/dbraw/zinc/11/34/13/571113413.db2.gz LLMQWBPDLXVVCP-QGZVFWFLSA-N -1 0 352.390 3.637 10 30 FHEERM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCc1ccccc1F ZINC000002618887 209626281 /nfs/dbraw/zinc/62/62/81/209626281.db2.gz AVNDNIWCBOXUDQ-UHFFFAOYSA-N -1 0 370.405 3.712 10 30 FHEERM CCCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])S/C1=N/c1nccs1 ZINC000102319530 209234273 /nfs/dbraw/zinc/23/42/73/209234273.db2.gz BYALQWVDWXSLMK-OYRJGRIPSA-N -1 0 373.459 3.855 10 30 FHEERM COc1ccc(/C=N/c2ccc(Br)cc2C(=O)[O-])c(OC)c1 ZINC000003085720 206956997 /nfs/dbraw/zinc/95/69/97/206956997.db2.gz GKKHROPWWMDIFW-GIJQJNRQSA-N -1 0 364.195 3.915 10 30 FHEERM CC(C)=CCC(=O)[C@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@H]1CC=C(C)C ZINC000005114398 207082128 /nfs/dbraw/zinc/08/21/28/207082128.db2.gz QARXXMMQVDCYGZ-VFNWGFHPSA-N -1 0 362.466 3.625 10 30 endogenous,in-man FHEERM Cc1c(/N=C\c2cc(Br)c(N(C)C)o2)cccc1C(=O)[O-] ZINC000039127249 208209261 /nfs/dbraw/zinc/20/92/61/208209261.db2.gz FIOWWNXROIQREO-IUXPMGMMSA-N -1 0 351.200 3.865 10 30 FHEERM CCCn1c2ccccc2c2nnc(N=NCc3ccc(C(=O)[O-])cc3)nc21 ZINC000064981455 208628578 /nfs/dbraw/zinc/62/85/78/208628578.db2.gz QMESRGSSLSHIOP-CIAFOILYSA-N -1 0 374.404 3.534 10 30 FHEERM CC(C)=CCC(=O)[C@@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000002392265 571682412 /nfs/dbraw/zinc/68/24/12/571682412.db2.gz QARXXMMQVDCYGZ-YCRPNKLZSA-N -1 0 362.466 3.625 10 30 endogenous,in-man FHEERM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3)cc2)CC1 ZINC000100040187 209207761 /nfs/dbraw/zinc/20/77/61/209207761.db2.gz ZYLUITXNHHKDQX-XSFVSMFZSA-N -1 0 358.463 3.563 10 30 FHEERM [O-]c1c(Br)cc(C=NNc2ccccn2)cc1Br ZINC000005332384 207094911 /nfs/dbraw/zinc/09/49/11/207094911.db2.gz JPPQUBVJDINQJH-FRKPEAEDSA-N -1 0 371.032 3.758 10 30 FHEERM C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000012343834 207363100 /nfs/dbraw/zinc/36/31/00/207363100.db2.gz ABIJCMVYPICPRH-UNEBPCJRSA-N -1 0 366.442 3.745 10 30 FHEERM COC(=O)c1c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2 ZINC000036046893 208141285 /nfs/dbraw/zinc/14/12/85/208141285.db2.gz IQULCPLNTFUBDS-NVMNQCDNSA-N -1 0 360.391 3.778 10 30 FHEERM CCCCCCCCCCCCOCCOCCOS(=O)(=O)[O-] ZINC000095669525 209084747 /nfs/dbraw/zinc/08/47/47/209084747.db2.gz CJWXGVNXFJTQFT-UHFFFAOYSA-N -1 0 354.509 3.760 10 30 FHEERM Cc1cccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)c1 ZINC000016934060 211173678 /nfs/dbraw/zinc/17/36/78/211173678.db2.gz VHJKCAMPEUJLKO-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(O)cc1 ZINC000016935954 211173102 /nfs/dbraw/zinc/17/31/02/211173102.db2.gz UOLTZMUCOHLTTH-CMLHKUKGSA-N -1 0 368.414 3.714 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016929212 211172037 /nfs/dbraw/zinc/17/20/37/211172037.db2.gz CJAPUQHQHFDAMZ-XLYLYLGSSA-N -1 0 365.414 3.570 10 30 FHEERM C=CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016929216 211171460 /nfs/dbraw/zinc/17/14/60/211171460.db2.gz JRNPDCBYGLEUKU-LCUCDLPVSA-N -1 0 365.414 3.570 10 30 FHEERM C=CCN1C(=O)/C(=C/c2cccn2C)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016928702 211171194 /nfs/dbraw/zinc/17/11/94/211171194.db2.gz RSZZJGWAGWGBBJ-ZZCYQEOYSA-N -1 0 367.430 3.513 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016931820 211171158 /nfs/dbraw/zinc/17/11/58/211171158.db2.gz CUQZQQUOVZHVFY-CMLHKUKGSA-N -1 0 368.414 3.714 10 30 FHEERM N#Cc1ccc(CN2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000016082872 211155144 /nfs/dbraw/zinc/15/51/44/211155144.db2.gz UEBKNVDOURDZJL-KRWDZBQOSA-N -1 0 360.335 3.589 10 30 FHEERM [O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000001048069 210308472 /nfs/dbraw/zinc/30/84/72/210308472.db2.gz NKZGVZZJPGAZME-QFNFLDODSA-N -1 0 358.294 3.686 10 30 FHEERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3C#N)n2)c1 ZINC000073700989 524108989 /nfs/dbraw/zinc/10/89/89/524108989.db2.gz CJAWXWUJGLNQSI-UHFFFAOYSA-N -1 0 360.373 3.531 10 30 FHEERM CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000103637483 210242091 /nfs/dbraw/zinc/24/20/91/210242091.db2.gz ORVACIWFPOGOSU-IDTYTIONSA-N -1 0 372.218 3.501 10 30 FHEERM CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016927971 211172184 /nfs/dbraw/zinc/17/21/84/211172184.db2.gz VECTWNWDGUHBIX-SMFDUERQSA-N -1 0 368.414 3.714 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016928161 211171832 /nfs/dbraw/zinc/17/18/32/211171832.db2.gz VEAVCYVXMGBSJC-FGLCSBSCSA-N -1 0 372.402 3.616 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016928674 211171743 /nfs/dbraw/zinc/17/17/43/211171743.db2.gz OYDCANREJHKZJS-XLYLYLGSSA-N -1 0 365.414 3.570 10 30 FHEERM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccco1 ZINC000096336096 222115981 /nfs/dbraw/zinc/11/59/81/222115981.db2.gz UXHZISFAOJENSZ-CQSZACIVSA-N -1 0 370.361 3.658 10 30 FHEERM O=C1/C(=N\[O-])c2cc(Cl)ccc2N1CCCOc1ccccc1Cl ZINC000101102049 222261536 /nfs/dbraw/zinc/26/15/36/222261536.db2.gz KRLILPBGZIVORG-SILNSSARSA-N -1 0 365.216 3.987 10 30 FHEERM C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)[O-] ZINC000026469681 210181070 /nfs/dbraw/zinc/18/10/70/210181070.db2.gz HLJXBMYQHNBEBX-UHFFFAOYSA-N -1 0 361.467 3.652 10 30 FHEERM C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)[O-])ncn1-2 ZINC000211618056 210172500 /nfs/dbraw/zinc/17/25/00/210172500.db2.gz KVWUUAODCGQTCB-GFCCVEGCSA-N -1 0 359.360 3.603 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(O)c1 ZINC000016935793 211173825 /nfs/dbraw/zinc/17/38/25/211173825.db2.gz MJMUOSJCNIQUHA-SMFDUERQSA-N -1 0 368.414 3.714 10 30 FHEERM O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1 ZINC000016904485 211171908 /nfs/dbraw/zinc/17/19/08/211171908.db2.gz OSNSDCOLFFPNLB-QSJINSDNSA-N -1 0 350.399 3.833 10 30 FHEERM CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016928165 211171249 /nfs/dbraw/zinc/17/12/49/211171249.db2.gz JOYKVJYEQNEZNN-OHBFYCIKSA-N -1 0 374.443 3.776 10 30 FHEERM O=C([O-])c1ccc(N2C(=O)C[C@H](c3ccccc3)C3=C2CCCC3=O)cc1 ZINC000003884618 132385814 /nfs/dbraw/zinc/38/58/14/132385814.db2.gz YKOQJZBGSAHKQO-QGZVFWFLSA-N -1 0 361.397 3.912 10 30 FHEERM O=C1C=C(c2ccc(Cl)cc2)OC(=O)C1=C([O-])c1ccc(Cl)cc1 ZINC000100296949 222240216 /nfs/dbraw/zinc/24/02/16/222240216.db2.gz TVCPDZIBJJBUMV-INIZCTEOSA-N -1 0 361.180 3.959 10 30 FHEERM CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1OC ZINC000096708570 520647684 /nfs/dbraw/zinc/64/76/84/520647684.db2.gz VFXMAEAQXJGBRP-UNOMPAQXSA-N -1 0 354.435 3.897 10 30 FHEERM CN1C(=O)/C(=C/c2ccccc2F)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016934391 211172763 /nfs/dbraw/zinc/17/27/63/211172763.db2.gz CGPKLADZJXRRHX-IRPUWQMBSA-N -1 0 356.378 3.758 10 30 FHEERM CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016932060 211171720 /nfs/dbraw/zinc/17/17/20/211171720.db2.gz KAIWYFCJGTXPTC-CMLHKUKGSA-N -1 0 368.414 3.714 10 30 FHEERM Cc1ccccc1/C=C1\S/C(=N\c2ccc(O)cc2C(=O)[O-])N(C)C1=O ZINC000016930701 211171259 /nfs/dbraw/zinc/17/12/59/211171259.db2.gz DAUUWGDSUSCICZ-HFCQHAABSA-N -1 0 368.414 3.633 10 30 FHEERM N#Cc1ccc(CN2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000016082873 211155903 /nfs/dbraw/zinc/15/59/03/211155903.db2.gz UEBKNVDOURDZJL-QGZVFWFLSA-N -1 0 360.335 3.589 10 30 FHEERM COc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000105457880 222369337 /nfs/dbraw/zinc/36/93/37/222369337.db2.gz ZYXJLRFCQPKQBB-KERPIWHLSA-N -1 0 368.414 3.627 10 30 FHEERM CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)[O-])C(C)=O ZINC000012495927 560212295 /nfs/dbraw/zinc/21/22/95/560212295.db2.gz WJWAORNTZNRHBP-QNUMDXCLSA-N -1 0 352.471 3.705 10 30 in-vitro FHEERM C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016928706 211171702 /nfs/dbraw/zinc/17/17/02/211171702.db2.gz FUAHVQAQMZZPJK-WWZTWJSKSA-N -1 0 354.387 3.768 10 30 FHEERM CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccc(O)cc1C(=O)[O-] ZINC000016927686 211171314 /nfs/dbraw/zinc/17/13/14/211171314.db2.gz HXTAACLCNUTOOX-SMFDUERQSA-N -1 0 368.414 3.714 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016928697 211171384 /nfs/dbraw/zinc/17/13/84/211171384.db2.gz IWPZXRJDITXGRH-GZNJHTOZSA-N -1 0 353.403 3.503 10 30 FHEERM Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000096336082 222116205 /nfs/dbraw/zinc/11/62/05/222116205.db2.gz DVFLMSHGSFWQHL-OAHLLOKOSA-N -1 0 366.398 3.827 10 30 FHEERM CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2C/C(=C/CCCC(=O)[O-])C[C@H]12 ZINC000021982940 210236148 /nfs/dbraw/zinc/23/61/48/210236148.db2.gz HIFJCPQKFCZDDL-XTXFHQMESA-N -1 0 360.494 3.541 10 30 FHEERM O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3ccc(Cl)cc3)S2)cc1 ZINC000016936498 211173023 /nfs/dbraw/zinc/17/30/23/211173023.db2.gz PHKTVPZVNIJABE-ZROIWOOFSA-N -1 0 358.806 3.930 10 30 FHEERM CC(C)=CCC(=O)[C@]1(O)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000005114401 210600784 /nfs/dbraw/zinc/60/07/84/210600784.db2.gz QARXXMMQVDCYGZ-BTYIYWSLSA-N -1 0 362.466 3.625 10 30 endogenous,in-man FHEERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C#N)cc3)n2)c1 ZINC000073701199 524108080 /nfs/dbraw/zinc/10/80/80/524108080.db2.gz DUALTEANIDJRPK-UHFFFAOYSA-N -1 0 360.373 3.531 10 30 FHEERM [O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000004322305 570584789 /nfs/dbraw/zinc/58/47/89/570584789.db2.gz NKZGVZZJPGAZME-PNZAFPDCSA-N -1 0 358.294 3.686 10 30 FHEERM Cc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000016934351 220197599 /nfs/dbraw/zinc/19/75/99/220197599.db2.gz NPOHFNZYOXEJRK-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM CN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000016934394 211173732 /nfs/dbraw/zinc/17/37/32/211173732.db2.gz OZTHVHAGXNYZJN-IRPUWQMBSA-N -1 0 356.378 3.758 10 30 FHEERM O=C([O-])/C=C/[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000097949873 527544737 /nfs/dbraw/zinc/54/47/37/527544737.db2.gz QCNGZWCULVQJNP-QPHDTYRISA-N -1 0 356.087 3.662 10 30 FHEERM C=CCN(CC=C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000020342557 220324649 /nfs/dbraw/zinc/32/46/49/220324649.db2.gz SAHLLQNCSOBQQS-UHFFFAOYSA-N -1 0 356.447 3.726 10 30 FHEERM O=C1/C(=N\[O-])c2cc(Cl)ccc2N1CCOc1ccccc1Cl ZINC000101102018 222262497 /nfs/dbraw/zinc/26/24/97/222262497.db2.gz CPFHCVUEMQECFW-CYVLTUHYSA-N -1 0 351.189 3.597 10 30 FHEERM O=C([O-])/C=C/[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000097949874 527544646 /nfs/dbraw/zinc/54/46/46/527544646.db2.gz QCNGZWCULVQJNP-ROFOPDMZSA-N -1 0 356.087 3.662 10 30 FHEERM Cc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)o1 ZINC000005260183 570623005 /nfs/dbraw/zinc/62/30/05/570623005.db2.gz IHEBJUWUZKIQCU-YBFXNURJSA-N -1 0 370.434 3.546 10 30 FHEERM COc1ccccc1/C=C1\S/C(=N\c2ccccc2C(=O)[O-])N(C)C1=O ZINC000016934080 220197512 /nfs/dbraw/zinc/19/75/12/220197512.db2.gz KSILUNVFTZPGLM-CMLHKUKGSA-N -1 0 368.414 3.627 10 30 FHEERM O=c1[nH][nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(CCCC1=O)N2 ZINC000018195904 220228202 /nfs/dbraw/zinc/22/82/02/220228202.db2.gz QBKVPTLGVWWLCH-LLVKDONJSA-N -1 0 366.204 3.692 10 30 FHEERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cccs3)cc2)n1 ZINC000100039171 222232892 /nfs/dbraw/zinc/23/28/92/222232892.db2.gz VHYHQHCEUUXPLH-WOJGMQOQSA-N -1 0 372.475 3.706 10 30 FHEERM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C)n1 ZINC000101125602 222263333 /nfs/dbraw/zinc/26/33/33/222263333.db2.gz SNWYTOBGAVEXRF-HBWMSEPRSA-N -1 0 367.430 3.712 10 30 FHEERM CCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])S/C1=N/c1nc(C)cs1 ZINC000102319539 222293639 /nfs/dbraw/zinc/29/36/39/222293639.db2.gz PUOQGBWUTOOQBF-VTKQNTJFSA-N -1 0 373.459 3.774 10 30 FHEERM CC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2C/C(=C/CCCC(=O)[O-])C[C@@H]2C[C@@H]1O ZINC000669679041 571212281 /nfs/dbraw/zinc/21/22/81/571212281.db2.gz HIFJCPQKFCZDDL-FVSDTRTHSA-N -1 0 360.494 3.541 10 30 FHEERM CCCCC[C@H](O)/C=C/[C@@H](C(C)=O)[C@H](C=O)C/C=C\CCCC(=O)[O-] ZINC000004654934 571687638 /nfs/dbraw/zinc/68/76/38/571687638.db2.gz MLLWPVVMXGUOHD-QNUMDXCLSA-N -1 0 352.471 3.705 10 30 endogenous,in-man FHEERM O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3Cl)S2)cc1 ZINC000016936503 220197130 /nfs/dbraw/zinc/19/71/30/220197130.db2.gz FCFFGISUDFMKGJ-ZROIWOOFSA-N -1 0 358.806 3.930 10 30 FHEERM Cc1ccc2nc3[n-]c(NN=Cc4ccc(Br)o4)nnc-3c2c1 ZINC000064981576 221161514 /nfs/dbraw/zinc/16/15/14/221161514.db2.gz NANBVDYINPQUHH-REZTVBANSA-N -1 0 371.198 3.616 10 30 FHEERM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000100938820 222258021 /nfs/dbraw/zinc/25/80/21/222258021.db2.gz CFXLDPFMEPHVGK-ZDWRFWLISA-N -1 0 368.414 3.627 10 30 FHEERM C=CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1cccnc1 ZINC000101125005 222263007 /nfs/dbraw/zinc/26/30/07/222263007.db2.gz YQNKGBBIBIKXEW-DDRRTAJHSA-N -1 0 365.414 3.570 10 30 FHEERM C=CC1(CC(=O)[O-])CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000725262446 570535874 /nfs/dbraw/zinc/53/58/74/570535874.db2.gz CWPSWTPTBIHXDE-UHFFFAOYSA-N -1 0 363.413 3.898 10 30 FHEERM Cc1cc(C)nc(SC/C(=N/[O-])c2ccc(Br)cc2)n1 ZINC000004917867 570613985 /nfs/dbraw/zinc/61/39/85/570613985.db2.gz RGGGTWJUXMPCDQ-AQTBWJFISA-N -1 0 352.257 3.827 10 30 FHEERM Cc1ccc(/N=C2\S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)N2C)c(O)c1 ZINC000016936107 220197022 /nfs/dbraw/zinc/19/70/22/220197022.db2.gz WNPFUUYHDLKOOO-SMFDUERQSA-N -1 0 368.414 3.633 10 30 FHEERM O=C1C=C(c2ccc(Cl)cc2)OC(=O)C1=C([O-])c1ccc(Cl)cc1 ZINC000100296945 222240847 /nfs/dbraw/zinc/24/08/47/222240847.db2.gz TVCPDZIBJJBUMV-MRXNPFEDSA-N -1 0 361.180 3.959 10 30 FHEERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C\c3cccs3)cc2)n1 ZINC000005332478 263340211 /nfs/dbraw/zinc/34/02/11/263340211.db2.gz VHYHQHCEUUXPLH-WQRHYEAKSA-N -1 0 372.475 3.706 10 30 FHEERM Cc1cccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000016934349 220197256 /nfs/dbraw/zinc/19/72/56/220197256.db2.gz QVTYKJCQOLEFPH-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM CN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000016934121 220197342 /nfs/dbraw/zinc/19/73/42/220197342.db2.gz PSVWFHUTQNPYND-IRPUWQMBSA-N -1 0 356.378 3.758 10 30 FHEERM Cc1ccccc1/C=C1\S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000016934347 220197405 /nfs/dbraw/zinc/19/74/05/220197405.db2.gz GBAQZORKODYHEF-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM O=c1[nH][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(CCCC1=O)N2 ZINC000018195905 220228410 /nfs/dbraw/zinc/22/84/10/220228410.db2.gz QBKVPTLGVWWLCH-NSHDSACASA-N -1 0 366.204 3.692 10 30 FHEERM CC(C)(C)n1ncc(SC/C(=N\[O-])c2ccccc2)c(Cl)c1=O ZINC000096902465 519172325 /nfs/dbraw/zinc/17/23/25/519172325.db2.gz SLGOEGIPBBPDPK-XDHOZWIPSA-N -1 0 351.859 3.622 10 30 FHEERM CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000008642749 219865579 /nfs/dbraw/zinc/86/55/79/219865579.db2.gz WRENRYNNQSEOTG-IRPUWQMBSA-N -1 0 356.378 3.758 10 30 FHEERM CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccc(O)cc1C(=O)[O-] ZINC000016927880 220196831 /nfs/dbraw/zinc/19/68/31/220196831.db2.gz AUHMQDYWDBPCGX-OHBFYCIKSA-N -1 0 374.443 3.776 10 30 FHEERM C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000012343835 219985157 /nfs/dbraw/zinc/98/51/57/219985157.db2.gz ABIJCMVYPICPRH-QBEKEKFNSA-N -1 0 366.442 3.745 10 30 FHEERM CCc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)cc1 ZINC000016936449 220197003 /nfs/dbraw/zinc/19/70/03/220197003.db2.gz GLJHPGGTGHQIAY-WJDWOHSUSA-N -1 0 352.415 3.839 10 30 FHEERM Cc1ccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)cc1 ZINC000016934062 220197145 /nfs/dbraw/zinc/19/71/45/220197145.db2.gz XVULSUTVPIKYOE-CMLHKUKGSA-N -1 0 352.415 3.927 10 30 FHEERM C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)[O-] ZINC000064871640 221155160 /nfs/dbraw/zinc/15/51/60/221155160.db2.gz SQHALIUNUVYYMS-UHFFFAOYSA-N -1 0 374.249 3.527 10 30 FHEERM CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000013525280 519921029 /nfs/dbraw/zinc/92/10/29/519921029.db2.gz VXPBDCBTMSKCKZ-XMHDSLENSA-N -1 0 352.471 3.683 10 30 FHEERM O=C([O-])c1cccc(NC(=O)COc2ccc(C#Cc3ccccc3)cc2)c1 ZINC000090636101 526390899 /nfs/dbraw/zinc/39/08/99/526390899.db2.gz GVFZALLJJHXMGE-UHFFFAOYSA-N -1 0 371.392 3.802 10 30 FHEERM O=C([O-])c1ccc(/C=N\n2cnnc2SCc2ccc(Cl)cc2)cc1 ZINC000035347085 526360518 /nfs/dbraw/zinc/36/05/18/526360518.db2.gz IMHXVNNCJBGHPD-UKWGHVSLSA-N -1 0 372.837 3.804 10 30 FHEERM